1-(4-Hydroxy-3-Methoxyphenyl)-3,4-Dihydro-1H-Isoquinolin-2-Ium-4,6-Diol, 6-Hydroxy-6-Oxohexanoate
[CAS# 79677-09-1]

Identification

• Name: 1-(4-Hydroxy-3-Methoxyphenyl)-3,4-Dihydro-1H-Isoquinolin-2-Ium-4,6-Diol, 6-Hydroxy-6-Oxohexanoate
• Synonyms: 1-(4-Hydroxy-3-Methoxy-Phenyl)-3,4-Dihydro-1H-Isoquinolin-2-Ium-4,6-Diol; 6-Hydroxy-6-Oxo-Hexanoate; 6-Hydroxy-6-Keto-Hexanoate; 1-(4-Hydroxy-3-Methoxy-Phenyl)-3,4-Dihydro-1H-Isoquinolin-2-Ium-4,6-Diol; 4,6-Isoquinolinediol, 1,2,3,4-Tetrahydro-1-(4-Hydroxy-3-Methoxyphenyl)-, Hexaned
• Molecular Formula: C₂₂H₂₇NO₈
• Molecular Weight: 433.46
• CAS Registry Number: 79677-09-1
• SMILES: C1=CC(=CC2=C1C([NH2+]CC2O)C3=CC(=C(O)C=C3)OC)O.C(C([O-])=O)CCCC(=O)O
• InChI: 1S/C16H17NO4.C6H10O4/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;7-5(8)3-1-2-4-6(9)10/h2-7,14,16-20H,8H2,1H3;1-4H2,(H,7,8)(H,9,10)
• InChIKey: QQEDQRQKXRZEAN-UHFFFAOYSA-N

Properties

• Boiling point: 539°C at 760 mmHg (Cal.)
• Flash point: 279.8°C (Cal.)